benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H43N3O7S — CID 73293022

IUPACbenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H43N3O7S/c1-35(2,3)45-33(40)36-23-14-13-19-29(22-24-46(42,43)30-20-11-6-12-21-30)37-32(39)31(25-27-15-7-4-8-16-27)38-34(41)44-26-28-17-9-5-10-18-28/h4-12,15-18,20-22,24,29,31H,13-14,19,23,25-26H2,1-3H3,(H,36,40)(H,37,39)(H,38,41)/b24-22+/t29-,31-/m0/s1
InChIKeyMAROJPPOMVMMHJ-OXLTXWBDSA-N
MW649.81 g/mol
LogP5.69
Rot. Bonds15

About benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 73293022) has the molecular formula C35H43N3O7S and a molecular weight of 649.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID73293022
Molecular FormulaC35H43N3O7S
Molecular Weight649.81 g/mol
Exact Mass649.28
IUPAC Namebenzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H43N3O7S/c1-35(2,3)45-33(40)36-23-14-13-19-29(22-24-46(42,43)30-20-11-6-12-21-30)37-32(39)31(25-27-15-7-4-8-16-27)38-34(41)44-26-28-17-9-5-10-18-28/h4-12,15-18,20-22,24,29,31H,13-14,19,23,25-26H2,1-3H3,(H,36,40)(H,37,39)(H,38,41)/b24-22+/t29-,31-/m0/s1
InChIKeyMAROJPPOMVMMHJ-OXLTXWBDSA-N
XLogP5.69
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(S)-1-((2S,3R)-2-Benzenesulfonyl-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10346121
[(S)-1-((3R,4S)-2-Oxo-4-phenylsulfanyl-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10457653
Cbz-Ile-Phe-Ala-LeuVSMe
CID 11534772
Cbz-Ile-hPhe-Ala-LeuVSMe
CID 11714476
{1-[1-Benzyl-2-oxo-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11071803
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 137647008
benzyl N-[(2S)-1-oxo-3-phenylsulfanyl-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]carbamate
CID 168282671
benzyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168289684
Benzyl (S)-4-methyl-1-((S)-4-methyl-1-((S,E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate
CID 5497183
Cbz-Ile-MetO2-Ala-LeuVSMe
CID 11585523
Mercaptomethyl ketone Inhibitor, 50
CID 11249283
Mercaptomethyl ketone Inhibitor, 49
CID 11284140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 73293022) is benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MAROJPPOMVMMHJ-OXLTXWBDSA-N. The full InChI is InChI=1S/C35H43N3O7S/c1-35(2,3)45-33(40)36-23-14-13-19-29(22-24-46(42,43)30-20-11-6-12-21-30)37-32(39)31(25-27-15-7-4-8-16-27)38-34(41)44-26-28-17-9-5-10-18-28/h4-12,15-18,20-22,24,29,31H,13-14,19,23,25-26H2,1-3H3,(H,36,40)(H,37,39)(H,38,41)/b24-22+/t29-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 649.81 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 73293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).